2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C18H13ClF9NO — CID 11655676

IUPAC2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H13ClF9NO/c19-13-8-12(16(30,17(23,24)25)18(26,27)28)6-7-14(13)29(10-15(20,21)22)9-11-4-2-1-3-5-11/h1-8,30H,9-10H2
InChIKeyWZWCXVXAVYKLCU-UHFFFAOYSA-N
MW465.74 g/mol
LogP6.22
Rot. Bonds5

About 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11655676) has the molecular formula C18H13ClF9NO and a molecular weight of 465.74 g/mol. Its IUPAC name is 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11655676
Molecular FormulaC18H13ClF9NO
Molecular Weight465.74 g/mol
Exact Mass465.05
IUPAC Name2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H13ClF9NO/c19-13-8-12(16(30,17(23,24)25)18(26,27)28)6-7-14(13)29(10-15(20,21)22)9-11-4-2-1-3-5-11/h1-8,30H,9-10H2
InChIKeyWZWCXVXAVYKLCU-UHFFFAOYSA-N
XLogP6.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

Gsk9772
CID 16049480
2-(4-(Benzyl(ethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11574384
2-(4-(Benzyl(2,2,2-trifluoroethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11582802
2-(3-Chloro-4-(ethyl(phenethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11611604
2-(4-(Ethyl(phenethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11639715
2-[4-(Benzyl-ethyl-amino)-3-chloro-phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
CID 11683023
1,1,1,3,3,3-Hexafluoro-2-{4-[methyl(phenylmethyl)amino]phenyl}-2-propanol
CID 16049406
4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}amino)methyl]-2-chlorophenol
CID 16049479
2-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}amino)methyl]-4-chlorophenol
CID 16049538
2-{4-[Butyl(3,5-dichlorobenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 16049540
N-(2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide
CID 20704115
2-{4-[Benzyl(butyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 25107513

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11655676) is 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WZWCXVXAVYKLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF9NO/c19-13-8-12(16(30,17(23,24)25)18(26,27)28)6-7-14(13)29(10-15(20,21)22)9-11-4-2-1-3-5-11/h1-8,30H,9-10H2.
What are the key properties of 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 465.74 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11655676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).